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

C21H23N5O2 — CID 164734319

IUPACcis-(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
SMILESCc1nc(N[C@@H]2CC[C@H](N)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C21H23N5O2/c1-12-17-10-13(16-6-7-23-20-19(16)27-8-9-28-20)2-5-18(17)26-21(24-12)25-15-4-3-14(22)11-15/h2,5-7,10,14-15H,3-4,8-9,11,22H2,1H3,(H,24,25,26)/t14-,15+/m0/s1
InChIKeyRFDAMBAFHKYNAL-LSDHHAIUSA-N
MW377.45 g/mol
LogP3.06
Rot. Bonds3

About 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

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 (PubChem CID 164734319) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID164734319
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Namecis-(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
SMILESCc1nc(N[C@@H]2CC[C@H](N)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C21H23N5O2/c1-12-17-10-13(16-6-7-23-20-19(16)27-8-9-28-20)2-5-18(17)26-21(24-12)25-15-4-3-14(22)11-15/h2,5-7,10,14-15H,3-4,8-9,11,22H2,1H3,(H,24,25,26)/t14-,15+/m0/s1
InChIKeyRFDAMBAFHKYNAL-LSDHHAIUSA-N
XLogP3.06
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
[(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
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
(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
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
CID 165022977
trans-(1S,3S)-3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467394
3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467405
(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
tert-butyl N-[(1S,3R)-3-[[6-(3-chloro-2-methoxy-4-pyridinyl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734339
(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164820945
3-N-[4-(3-propan-2-yl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467378
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-(6-chloroquinolin-4-yl)-4-methylquinazolin-2-amine
CID 164820966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N[C@@H]2CC[C@H](N)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12.
What is the InChIKey of 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?
The InChIKey is RFDAMBAFHKYNAL-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12-17-10-13(16-6-7-23-20-19(16)27-8-9-28-20)2-5-18(17)26-21(24-12)25-15-4-3-14(22)11-15/h2,5-7,10,14-15H,3-4,8-9,11,22H2,1H3,(H,24,25,26)/t14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 377.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164734319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).