[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate

C27H32N6O4 — CID 164734359

IUPAC[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nc(N[C@@H]2CC[C@H](NC(=O)O[C@H]3CCN(C)C3)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C27H32N6O4/c1-16-22-13-17(21-7-9-28-25-24(21)35-11-12-36-25)3-6-23(22)32-26(29-16)30-18-4-5-19(14-18)31-27(34)37-20-8-10-33(2)15-20/h3,6-7,9,13,18-20H,4-5,8,10-12,14-15H2,1-2H3,(H,31,34)(H,29,30,32)/t18-,19+,20+/m1/s1
InChIKeyXTYLCCHUCVHAAA-AABGKKOBSA-N
MW504.59 g/mol
LogP3.53
Rot. Bonds5

About [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate

[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 164734359) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
PubChem CID164734359
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nc(N[C@@H]2CC[C@H](NC(=O)O[C@H]3CCN(C)C3)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C27H32N6O4/c1-16-22-13-17(21-7-9-28-25-24(21)35-11-12-36-25)3-6-23(22)32-26(29-16)30-18-4-5-19(14-18)31-27(34)37-20-8-10-33(2)15-20/h3,6-7,9,13,18-20H,4-5,8,10-12,14-15H2,1-2H3,(H,31,34)(H,29,30,32)/t18-,19+,20+/m1/s1
InChIKeyXTYLCCHUCVHAAA-AABGKKOBSA-N
XLogP3.53
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate with MolForge

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Related Compounds

(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734346
cis-(1S,3R)-3-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclopentane-1,3-diamine
CID 164734319
(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164734444
1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 164734454
tert-butyl N-[(1S,3R)-3-[[6-(3-chloro-2-methoxy-4-pyridinyl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734339
(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164821027
(4-chlorophenyl)-[(2R,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164820994
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
CID 165022977
(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164820945
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(2-methyl-3-pyridinyl)quinazolin-2-amine
CID 164820996
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[4-[(4-methylquinazolin-2-yl)amino]cyclohexyl]carbamate;cyclohexane-1,4-diamine;methane;4-N-(4-methylquinazolin-2-yl)cyclohexane-1,4-diamine;uranium;vanadium
CID 159806556
1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164820970

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate (CID 164734359) is [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate is Cc1nc(N[C@@H]2CC[C@H](NC(=O)O[C@H]3CCN(C)C3)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is XTYLCCHUCVHAAA-AABGKKOBSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-16-22-13-17(21-7-9-28-25-24(21)35-11-12-36-25)3-6-23(22)32-26(29-16)30-18-4-5-19(14-18)31-27(34)37-20-8-10-33(2)15-20/h3,6-7,9,13,18-20H,4-5,8,10-12,14-15H2,1-2H3,(H,31,34)(H,29,30,32)/t18-,19+,20+/m1/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 504.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 164734359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).