4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

C18H23N5O2 — CID 167984485

IUPAC4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC1COCc2ccccc21
InChIInChI=1S/C18H23N5O2/c1-24-16-9-23(17-6-7-20-18(19)22-17)8-14(16)21-15-11-25-10-12-4-2-3-5-13(12)15/h2-7,14-16,21H,8-11H2,1H3,(H2,19,20,22)/t14-,15?,16+/m0/s1
InChIKeyPCMVMKVSKWUDGO-DLDKDUQYSA-N
MW341.42 g/mol
LogP1.12
Rot. Bonds4

About 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (PubChem CID 167984485) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
PubChem CID167984485
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC1COCc2ccccc21
InChIInChI=1S/C18H23N5O2/c1-24-16-9-23(17-6-7-20-18(19)22-17)8-14(16)21-15-11-25-10-12-4-2-3-5-13(12)15/h2-7,14-16,21H,8-11H2,1H3,(H2,19,20,22)/t14-,15?,16+/m0/s1
InChIKeyPCMVMKVSKWUDGO-DLDKDUQYSA-N
XLogP1.12
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112127
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
CID 146153841
4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112158
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine
CID 146153752
[4-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 103542149
4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
CID 136581186
4-(3-methoxypyrrolidin-1-yl)pyrimidin-2-amine
CID 103541763
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
CID 146113488
4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyrimidin-2-amine
CID 59631605
4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 58395744
N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149078

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (CID 167984485) is 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is CO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC1COCc2ccccc21.
What is the InChIKey of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The InChIKey is PCMVMKVSKWUDGO-DLDKDUQYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-24-16-9-23(17-6-7-20-18(19)22-17)8-14(16)21-15-11-25-10-12-4-2-3-5-13(12)15/h2-7,14-16,21H,8-11H2,1H3,(H2,19,20,22)/t14-,15?,16+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine has a molecular weight of 341.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 167984485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).