4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C29H41ClN6O2S — CID 91315380

IUPAC4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCC=C(CN1CCC(CNC(=O)c2cc(N)c(Cl)c(NC(C)CO)n2)CC1)SC(=CCCC)c1ccccn1
InChIInChI=1S/C29H41ClN6O2S/c1-4-6-10-26(24-9-7-8-13-32-24)39-22(5-2)18-36-14-11-21(12-15-36)17-33-29(38)25-16-23(31)27(30)28(35-25)34-20(3)19-37/h5,7-10,13,16,20-21,37H,4,6,11-12,14-15,17-19H2,1-3H3,(H,33,38)(H3,31,34,35)
InChIKeyCKZVWJMPHCKSCZ-UHFFFAOYSA-N
MW573.21 g/mol
LogP5.42
Rot. Bonds13

About 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 91315380) has the molecular formula C29H41ClN6O2S and a molecular weight of 573.21 g/mol. Its IUPAC name is 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
PubChem CID91315380
Molecular FormulaC29H41ClN6O2S
Molecular Weight573.21 g/mol
Exact Mass572.27
IUPAC Name4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCC=C(CN1CCC(CNC(=O)c2cc(N)c(Cl)c(NC(C)CO)n2)CC1)SC(=CCCC)c1ccccn1
InChIInChI=1S/C29H41ClN6O2S/c1-4-6-10-26(24-9-7-8-13-32-24)39-22(5-2)18-36-14-11-21(12-15-36)17-33-29(38)25-16-23(31)27(30)28(35-25)34-20(3)19-37/h5,7-10,13,16,20-21,37H,4,6,11-12,14-15,17-19H2,1-3H3,(H,33,38)(H3,31,34,35)
InChIKeyCKZVWJMPHCKSCZ-UHFFFAOYSA-N
XLogP5.42
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.21
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 91315380) is 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is CC=C(CN1CCC(CNC(=O)c2cc(N)c(Cl)c(NC(C)CO)n2)CC1)SC(=CCCC)c1ccccn1.
What is the InChIKey of 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is CKZVWJMPHCKSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN6O2S/c1-4-6-10-26(24-9-7-8-13-32-24)39-22(5-2)18-36-14-11-21(12-15-36)17-33-29(38)25-16-23(31)27(30)28(35-25)34-20(3)19-37/h5,7-10,13,16,20-21,37H,4,6,11-12,14-15,17-19H2,1-3H3,(H,33,38)(H3,31,34,35).
What are the key properties of 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 573.21 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-6-(1-hydroxypropan-2-ylamino)-N-[[1-[2-(1-pyridin-2-ylpent-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91315380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).