N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C35H39ClN6O3 — CID 135163541

IUPACN-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C35H39ClN6O3/c1-23-7-3-4-17-42(23)22-26-13-15-32(39-21-26)34(44)40-29-10-5-8-27(24(29)2)28-9-6-11-30(33(28)36)41-35(45)31-14-12-25(20-38-31)19-37-16-18-43/h5-6,8-15,20-21,23,37,43H,3-4,7,16-19,22H2,1-2H3,(H,40,44)(H,41,45)/t23-/m1/s1
InChIKeyUUTRPJBUQNUCIR-HSZRJFAPSA-N
MW627.19 g/mol
LogP6.07
Rot. Bonds11

About N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 135163541) has the molecular formula C35H39ClN6O3 and a molecular weight of 627.19 g/mol. Its IUPAC name is N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID135163541
Molecular FormulaC35H39ClN6O3
Molecular Weight627.19 g/mol
Exact Mass626.28
IUPAC NameN-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C35H39ClN6O3/c1-23-7-3-4-17-42(23)22-26-13-15-32(39-21-26)34(44)40-29-10-5-8-27(24(29)2)28-9-6-11-30(33(28)36)41-35(45)31-14-12-25(20-38-31)19-37-16-18-43/h5-6,8-15,20-21,23,37,43H,3-4,7,16-19,22H2,1-2H3,(H,40,44)(H,41,45)/t23-/m1/s1
InChIKeyUUTRPJBUQNUCIR-HSZRJFAPSA-N
XLogP6.07
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.19
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 135163541) is N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl.
What is the InChIKey of N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is UUTRPJBUQNUCIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H39ClN6O3/c1-23-7-3-4-17-42(23)22-26-13-15-32(39-21-26)34(44)40-29-10-5-8-27(24(29)2)28-9-6-11-30(33(28)36)41-35(45)31-14-12-25(20-38-31)19-37-16-18-43/h5-6,8-15,20-21,23,37,43H,3-4,7,16-19,22H2,1-2H3,(H,40,44)(H,41,45)/t23-/m1/s1.
What are the key properties of N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 627.19 g/mol, XLogP of 6.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 135163541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).