4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

C19H25N5O2 — CID 146112127

IUPAC4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NCc1ccc2c(c1)COCC2
InChIInChI=1S/C19H25N5O2/c1-25-17-11-24(18-4-6-21-19(20)23-18)10-16(17)22-9-13-2-3-14-5-7-26-12-15(14)8-13/h2-4,6,8,16-17,22H,5,7,9-12H2,1H3,(H2,20,21,23)/t16-,17+/m0/s1
InChIKeyJEKAHLMVXABGCR-DLBZAZTESA-N
MW355.44 g/mol
LogP1.12
Rot. Bonds5

About 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (PubChem CID 146112127) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
PubChem CID146112127
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NCc1ccc2c(c1)COCC2
InChIInChI=1S/C19H25N5O2/c1-25-17-11-24(18-4-6-21-19(20)23-18)10-16(17)22-9-13-2-3-14-5-7-26-12-15(14)8-13/h2-4,6,8,16-17,22H,5,7,9-12H2,1H3,(H2,20,21,23)/t16-,17+/m0/s1
InChIKeyJEKAHLMVXABGCR-DLBZAZTESA-N
XLogP1.12
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112158
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 167984485
4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 154798422
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112058
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
CID 146153841
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
CID 146113488
N-[[2-(3,4-dimethoxypyrrolidin-1-yl)-4-pyridinyl]methyl]cyclopropanamine
CID 103539475
[4-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 103542149
4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112046
4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 146112983
N-(3,4-dihydro-1H-isochromen-7-ylmethyl)propan-2-amine
CID 59487278

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (CID 146112127) is 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is CO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NCc1ccc2c(c1)COCC2.
What is the InChIKey of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The InChIKey is JEKAHLMVXABGCR-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N5O2/c1-25-17-11-24(18-4-6-21-19(20)23-18)10-16(17)22-9-13-2-3-14-5-7-26-12-15(14)8-13/h2-4,6,8,16-17,22H,5,7,9-12H2,1H3,(H2,20,21,23)/t16-,17+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine has a molecular weight of 355.44 g/mol, XLogP of 1.12, 5 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-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 146112127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).