6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine

C30H41N7O — CID 130446856

IUPAC6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
SMILESCNc1cncc(-c2ccc3ncnc(NC4CCC(N5CCC[C@@H](CN6CCOCC6)C5)CC4)c3c2)c1
InChIInChI=1S/C30H41N7O/c1-31-26-15-24(17-32-18-26)23-4-9-29-28(16-23)30(34-21-33-29)35-25-5-7-27(8-6-25)37-10-2-3-22(20-37)19-36-11-13-38-14-12-36/h4,9,15-18,21-22,25,27,31H,2-3,5-8,10-14,19-20H2,1H3,(H,33,34,35)/t22-,25?,27?/m0/s1
InChIKeyVMJKTOSBAFZIRD-HVGLPDNPSA-N
MW515.71 g/mol
LogP4.50
Rot. Bonds7

About 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine

6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine (PubChem CID 130446856) has the molecular formula C30H41N7O and a molecular weight of 515.71 g/mol. Its IUPAC name is 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
PubChem CID130446856
Molecular FormulaC30H41N7O
Molecular Weight515.71 g/mol
Exact Mass515.34
IUPAC Name6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
SMILESCNc1cncc(-c2ccc3ncnc(NC4CCC(N5CCC[C@@H](CN6CCOCC6)C5)CC4)c3c2)c1
InChIInChI=1S/C30H41N7O/c1-31-26-15-24(17-32-18-26)23-4-9-29-28(16-23)30(34-21-33-29)35-25-5-7-27(8-6-25)37-10-2-3-22(20-37)19-36-11-13-38-14-12-36/h4,9,15-18,21-22,25,27,31H,2-3,5-8,10-14,19-20H2,1H3,(H,33,34,35)/t22-,25?,27?/m0/s1
InChIKeyVMJKTOSBAFZIRD-HVGLPDNPSA-N
XLogP4.50
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
The IUPAC name of 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine (CID 130446856) is 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine is CNc1cncc(-c2ccc3ncnc(NC4CCC(N5CCC[C@@H](CN6CCOCC6)C5)CC4)c3c2)c1.
What is the InChIKey of 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
The InChIKey is VMJKTOSBAFZIRD-HVGLPDNPSA-N. The full InChI is InChI=1S/C30H41N7O/c1-31-26-15-24(17-32-18-26)23-4-9-29-28(16-23)30(34-21-33-29)35-25-5-7-27(8-6-25)37-10-2-3-22(20-37)19-36-11-13-38-14-12-36/h4,9,15-18,21-22,25,27,31H,2-3,5-8,10-14,19-20H2,1H3,(H,33,34,35)/t22-,25?,27?/m0/s1.
What are the key properties of 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine has a molecular weight of 515.71 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(methylamino)-3-pyridinyl]-N-[4-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).