2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate

C63H72ClN10O5S+ — CID 157220427

IUPAC2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCCCCNC(=O)c3cccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)CC2)n1
InChIInChI=1S/C63H71ClN10O5S/c1-40-14-10-21-51(64)48(40)37-52(75)53-39-67-62(80-53)70-54-38-55(69-41(2)68-54)72-30-28-71(29-31-72)32-33-78-63(77)66-23-7-3-6-22-65-61(76)45-18-11-17-42(34-45)56-49-35-43-15-4-8-24-73-26-12-19-46(57(43)73)59(49)79-60-47-20-13-27-74-25-9-5-16-44(58(47)74)36-50(56)60/h10-11,14,17-18,21,34-36,38-39H,3-9,12-13,15-16,19-20,22-33,37H2,1-2H3,(H2-,65,66,67,68,69,70,75,76,77)/p+1
InChIKeyOXGBUGDVUNWUJH-UHFFFAOYSA-O
MW1116.85 g/mol
LogP9.04
Rot. Bonds17

About 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate

2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate (PubChem CID 157220427) has the molecular formula C63H72ClN10O5S+ and a molecular weight of 1116.85 g/mol. Its IUPAC name is 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Name2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate
PubChem CID157220427
Molecular FormulaC63H72ClN10O5S+
Molecular Weight1116.85 g/mol
Exact Mass1115.51
IUPAC Name2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCCCCNC(=O)c3cccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)CC2)n1
InChIInChI=1S/C63H71ClN10O5S/c1-40-14-10-21-51(64)48(40)37-52(75)53-39-67-62(80-53)70-54-38-55(69-41(2)68-54)72-30-28-71(29-31-72)32-33-78-63(77)66-23-7-3-6-22-65-61(76)45-18-11-17-42(34-45)56-49-35-43-15-4-8-24-73-26-12-19-46(57(43)73)59(49)79-60-47-20-13-27-74-25-9-5-16-44(58(47)74)36-50(56)60/h10-11,14,17-18,21,34-36,38-39H,3-9,12-13,15-16,19-20,22-33,37H2,1-2H3,(H2-,65,66,67,68,69,70,75,76,77)/p+1
InChIKeyOXGBUGDVUNWUJH-UHFFFAOYSA-O
XLogP9.04
TPSA157.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.85
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate?
The IUPAC name of 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate (CID 157220427) is 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate.
What is the SMILES notation for 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate?
The canonical SMILES for 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate is Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCCCCNC(=O)c3cccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)CC2)n1.
What is the InChIKey of 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate?
The InChIKey is OXGBUGDVUNWUJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H71ClN10O5S/c1-40-14-10-21-51(64)48(40)37-52(75)53-39-67-62(80-53)70-54-38-55(69-41(2)68-54)72-30-28-71(29-31-72)32-33-78-63(77)66-23-7-3-6-22-65-61(76)45-18-11-17-42(34-45)56-49-35-43-15-4-8-24-73-26-12-19-46(57(43)73)59(49)79-60-47-20-13-27-74-25-9-5-16-44(58(47)74)36-50(56)60/h10-11,14,17-18,21,34-36,38-39H,3-9,12-13,15-16,19-20,22-33,37H2,1-2H3,(H2-,65,66,67,68,69,70,75,76,77)/p+1.
What are the key properties of 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate?
2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate has a molecular weight of 1116.85 g/mol, XLogP of 9.04, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoyl]amino]pentyl]carbamate is sourced from PubChem (CID 157220427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).