6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H37ClN6O — CID 76611788

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1cccnc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C29H37ClN6O/c1-20-7-12-32-17-24(20)19-36(26-6-5-11-31-18-26)25-9-14-35(15-10-25)22(3)8-13-33-29(37)28-21(2)16-27(30)34-23(28)4/h5-7,11-12,16-18,22,25H,8-10,13-15,19H2,1-4H3,(H,33,37)
InChIKeyXCTHDVJXEUERQS-UHFFFAOYSA-N
MW521.11 g/mol
LogP5.13
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 76611788) has the molecular formula C29H37ClN6O and a molecular weight of 521.11 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID76611788
Molecular FormulaC29H37ClN6O
Molecular Weight521.11 g/mol
Exact Mass520.27
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1cccnc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C29H37ClN6O/c1-20-7-12-32-17-24(20)19-36(26-6-5-11-31-18-26)25-9-14-35(15-10-25)22(3)8-13-33-29(37)28-21(2)16-27(30)34-23(28)4/h5-7,11-12,16-18,22,25H,8-10,13-15,19H2,1-4H3,(H,33,37)
InChIKeyXCTHDVJXEUERQS-UHFFFAOYSA-N
XLogP5.13
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.11
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 76611788) is 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(c1cccnc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is XCTHDVJXEUERQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O/c1-20-7-12-32-17-24(20)19-36(26-6-5-11-31-18-26)25-9-14-35(15-10-25)22(3)8-13-33-29(37)28-21(2)16-27(30)34-23(28)4/h5-7,11-12,16-18,22,25H,8-10,13-15,19H2,1-4H3,(H,33,37).
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 521.11 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 76611788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).