N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C30H42N10O2S — CID 134363164

IUPACN-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CC2CCC(C1)N2CCN1CCN(C)CC1
InChIInChI=1S/C30H42N10O2S/c1-20-17-26(36-35-20)32-28-27(42-4)29(34-30(33-28)43-25-9-5-22(6-10-25)31-21(2)41)39-18-23-7-8-24(19-39)40(23)16-15-38-13-11-37(3)12-14-38/h5-6,9-10,17,23-24H,7-8,11-16,18-19H2,1-4H3,(H,31,41)(H2,32,33,34,35,36)
InChIKeyXFCFTLDYHUQWCP-UHFFFAOYSA-N
MW606.80 g/mol
LogP3.27
Rot. Bonds10

About N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 134363164) has the molecular formula C30H42N10O2S and a molecular weight of 606.80 g/mol. Its IUPAC name is N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID134363164
Molecular FormulaC30H42N10O2S
Molecular Weight606.80 g/mol
Exact Mass606.32
IUPAC NameN-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CC2CCC(C1)N2CCN1CCN(C)CC1
InChIInChI=1S/C30H42N10O2S/c1-20-17-26(36-35-20)32-28-27(42-4)29(34-30(33-28)43-25-9-5-22(6-10-25)31-21(2)41)39-18-23-7-8-24(19-39)40(23)16-15-38-13-11-37(3)12-14-38/h5-6,9-10,17,23-24H,7-8,11-16,18-19H2,1-4H3,(H,31,41)(H2,32,33,34,35,36)
InChIKeyXFCFTLDYHUQWCP-UHFFFAOYSA-N
XLogP3.27
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 134363164) is N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CC2CCC(C1)N2CCN1CCN(C)CC1.
What is the InChIKey of N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is XFCFTLDYHUQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N10O2S/c1-20-17-26(36-35-20)32-28-27(42-4)29(34-30(33-28)43-25-9-5-22(6-10-25)31-21(2)41)39-18-23-7-8-24(19-39)40(23)16-15-38-13-11-37(3)12-14-38/h5-6,9-10,17,23-24H,7-8,11-16,18-19H2,1-4H3,(H,31,41)(H2,32,33,34,35,36).
What are the key properties of N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 606.80 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 134363164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).