N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide

C26H39ClN6O — CID 70791721

IUPACN-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC[C@@H](CCNc1cnc(NC(=O)C(C)(C)C)c(C)c1)CC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C26H39ClN6O/c1-6-19(14-20-8-11-33(12-9-20)25-30-15-21(27)16-31-25)7-10-28-22-13-18(2)23(29-17-22)32-24(34)26(3,4)5/h13,15-17,19-20,28H,6-12,14H2,1-5H3,(H,29,32,34)/t19-/m0/s1
InChIKeyRBZXPODIWCYRAQ-IBGZPJMESA-N
MW487.09 g/mol
LogP5.95
Rot. Bonds9

About N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide

N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 70791721) has the molecular formula C26H39ClN6O and a molecular weight of 487.09 g/mol. Its IUPAC name is N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID70791721
Molecular FormulaC26H39ClN6O
Molecular Weight487.09 g/mol
Exact Mass486.29
IUPAC NameN-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC[C@@H](CCNc1cnc(NC(=O)C(C)(C)C)c(C)c1)CC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C26H39ClN6O/c1-6-19(14-20-8-11-33(12-9-20)25-30-15-21(27)16-31-25)7-10-28-22-13-18(2)23(29-17-22)32-24(34)26(3,4)5/h13,15-17,19-20,28H,6-12,14H2,1-5H3,(H,29,32,34)/t19-/m0/s1
InChIKeyRBZXPODIWCYRAQ-IBGZPJMESA-N
XLogP5.95
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.09
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide (CID 70791721) is N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide is CC[C@@H](CCNc1cnc(NC(=O)C(C)(C)C)c(C)c1)CC1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is RBZXPODIWCYRAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39ClN6O/c1-6-19(14-20-8-11-33(12-9-20)25-30-15-21(27)16-31-25)7-10-28-22-13-18(2)23(29-17-22)32-24(34)26(3,4)5/h13,15-17,19-20,28H,6-12,14H2,1-5H3,(H,29,32,34)/t19-/m0/s1.
What are the key properties of N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide?
N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 487.09 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R)-3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]pentyl]amino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 70791721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).