N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide

C30H33N7O3 — CID 90656070

IUPACN-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide
SMILESCc1c(NC(=O)C2CCCCC2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C30H33N7O3/c1-19-23(8-5-9-24(19)34-29(38)20-6-3-2-4-7-20)26-35-27-25(31-18-32-27)28(36-26)33-22-12-10-21(11-13-22)30(39)37-14-16-40-17-15-37/h5,8-13,18,20H,2-4,6-7,14-17H2,1H3,(H,34,38)(H2,31,32,33,35,36)
InChIKeyUQOOGNFCAVPWSH-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.06
Rot. Bonds6

About N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide

N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide (PubChem CID 90656070) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide
PubChem CID90656070
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC NameN-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide
SMILESCc1c(NC(=O)C2CCCCC2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C30H33N7O3/c1-19-23(8-5-9-24(19)34-29(38)20-6-3-2-4-7-20)26-35-27-25(31-18-32-27)28(36-26)33-22-12-10-21(11-13-22)30(39)37-14-16-40-17-15-37/h5,8-13,18,20H,2-4,6-7,14-17H2,1H3,(H,34,38)(H2,31,32,33,35,36)
InChIKeyUQOOGNFCAVPWSH-UHFFFAOYSA-N
XLogP5.06
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide (CID 90656070) is N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide is Cc1c(NC(=O)C2CCCCC2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide?
The InChIKey is UQOOGNFCAVPWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19-23(8-5-9-24(19)34-29(38)20-6-3-2-4-7-20)26-35-27-25(31-18-32-27)28(36-26)33-22-12-10-21(11-13-22)30(39)37-14-16-40-17-15-37/h5,8-13,18,20H,2-4,6-7,14-17H2,1H3,(H,34,38)(H2,31,32,33,35,36).
What are the key properties of N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide?
N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 539.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 90656070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).