2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine

C27H29N5O2 — CID 169133021

IUPAC2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C3CC3)nc(N[C@H](C)c3cccc(Nc4ccc(C)nc4)c3)c2cc1OC
InChIInChI=1S/C27H29N5O2/c1-16-8-11-21(15-28-16)30-20-7-5-6-19(12-20)17(2)29-27-22-13-24(33-3)25(34-4)14-23(22)31-26(32-27)18-9-10-18/h5-8,11-15,17-18,30H,9-10H2,1-4H3,(H,29,31,32)/t17-/m1/s1
InChIKeyFIHDYRDXMZFSDX-QGZVFWFLSA-N
MW455.56 g/mol
LogP6.14
Rot. Bonds8

About 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine

2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine (PubChem CID 169133021) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine
PubChem CID169133021
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C3CC3)nc(N[C@H](C)c3cccc(Nc4ccc(C)nc4)c3)c2cc1OC
InChIInChI=1S/C27H29N5O2/c1-16-8-11-21(15-28-16)30-20-7-5-6-19(12-20)17(2)29-27-22-13-24(33-3)25(34-4)14-23(22)31-26(32-27)18-9-10-18/h5-8,11-15,17-18,30H,9-10H2,1-4H3,(H,29,31,32)/t17-/m1/s1
InChIKeyFIHDYRDXMZFSDX-QGZVFWFLSA-N
XLogP6.14
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine (CID 169133021) is 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C3CC3)nc(N[C@H](C)c3cccc(Nc4ccc(C)nc4)c3)c2cc1OC.
What is the InChIKey of 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine?
The InChIKey is FIHDYRDXMZFSDX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-16-8-11-21(15-28-16)30-20-7-5-6-19(12-20)17(2)29-27-22-13-24(33-3)25(34-4)14-23(22)31-26(32-27)18-9-10-18/h5-8,11-15,17-18,30H,9-10H2,1-4H3,(H,29,31,32)/t17-/m1/s1.
What are the key properties of 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine?
2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine has a molecular weight of 455.56 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 169133021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).