N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C33H40F2N10O3 — CID 166586210

IUPACN-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC1CCCN(C(=O)[C@H](N)CCCN=C(N)N)C1
InChIInChI=1S/C33H40F2N10O3/c1-3-19-16-20(42-29-30-41-17-25(45(30)15-13-39-29)23-10-11-26(48-2)28(35)27(23)34)8-9-22(19)31(46)43-21-6-5-14-44(18-21)32(47)24(36)7-4-12-40-33(37)38/h8-11,13,15-17,21,24H,3-7,12,14,18,36H2,1-2H3,(H,39,42)(H,43,46)(H4,37,38,40)/t21?,24-/m1/s1
InChIKeyLXBYKWYCDDOCFP-MQNHUJCZSA-N
MW662.75 g/mol
LogP3.09
Rot. Bonds12

About N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 166586210) has the molecular formula C33H40F2N10O3 and a molecular weight of 662.75 g/mol. Its IUPAC name is N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
PubChem CID166586210
Molecular FormulaC33H40F2N10O3
Molecular Weight662.75 g/mol
Exact Mass662.33
IUPAC NameN-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC1CCCN(C(=O)[C@H](N)CCCN=C(N)N)C1
InChIInChI=1S/C33H40F2N10O3/c1-3-19-16-20(42-29-30-41-17-25(45(30)15-13-39-29)23-10-11-26(48-2)28(35)27(23)34)8-9-22(19)31(46)43-21-6-5-14-44(18-21)32(47)24(36)7-4-12-40-33(37)38/h8-11,13,15-17,21,24H,3-7,12,14,18,36H2,1-2H3,(H,39,42)(H,43,46)(H4,37,38,40)/t21?,24-/m1/s1
InChIKeyLXBYKWYCDDOCFP-MQNHUJCZSA-N
XLogP3.09
TPSA191.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.75
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 166586210) is N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC1CCCN(C(=O)[C@H](N)CCCN=C(N)N)C1.
What is the InChIKey of N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The InChIKey is LXBYKWYCDDOCFP-MQNHUJCZSA-N. The full InChI is InChI=1S/C33H40F2N10O3/c1-3-19-16-20(42-29-30-41-17-25(45(30)15-13-39-29)23-10-11-26(48-2)28(35)27(23)34)8-9-22(19)31(46)43-21-6-5-14-44(18-21)32(47)24(36)7-4-12-40-33(37)38/h8-11,13,15-17,21,24H,3-7,12,14,18,36H2,1-2H3,(H,39,42)(H,43,46)(H4,37,38,40)/t21?,24-/m1/s1.
What are the key properties of N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 662.75 g/mol, XLogP of 3.09, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 166586210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).