1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol

C18H25ClN6O2 — CID 138631350

IUPAC1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(Cl)nc(N3CC[C@H](NC(C)O)C3)c2N)cc1
InChIInChI=1S/C18H25ClN6O2/c1-11(26)22-13-7-8-25(10-13)17-15(20)16(23-18(19)24-17)21-9-12-3-5-14(27-2)6-4-12/h3-6,11,13,22,26H,7-10,20H2,1-2H3,(H,21,23,24)/t11?,13-/m0/s1
InChIKeyGONRIWXSZKKGRY-YUZLPWPTSA-N
MW392.89 g/mol
LogP1.84
Rot. Bonds7

About 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol

1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol (PubChem CID 138631350) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol
PubChem CID138631350
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(Cl)nc(N3CC[C@H](NC(C)O)C3)c2N)cc1
InChIInChI=1S/C18H25ClN6O2/c1-11(26)22-13-7-8-25(10-13)17-15(20)16(23-18(19)24-17)21-9-12-3-5-14(27-2)6-4-12/h3-6,11,13,22,26H,7-10,20H2,1-2H3,(H,21,23,24)/t11?,13-/m0/s1
InChIKeyGONRIWXSZKKGRY-YUZLPWPTSA-N
XLogP1.84
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19142653
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013
4-[(3R)-3-[(4-methoxyphenyl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146111838
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142625
[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium
CID 163633727
2-[2,4-dichloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]acetic acid
CID 88922199
ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114
2-chloro-N-[(4-methoxyphenyl)methyl]pteridin-4-amine
CID 82459612
N-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]acetamide
CID 135205014
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol?
The IUPAC name of 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol (CID 138631350) is 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol.
What is the SMILES notation for 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol?
The canonical SMILES for 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol is COc1ccc(CNc2nc(Cl)nc(N3CC[C@H](NC(C)O)C3)c2N)cc1.
What is the InChIKey of 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol?
The InChIKey is GONRIWXSZKKGRY-YUZLPWPTSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-11(26)22-13-7-8-25(10-13)17-15(20)16(23-18(19)24-17)21-9-12-3-5-14(27-2)6-4-12/h3-6,11,13,22,26H,7-10,20H2,1-2H3,(H,21,23,24)/t11?,13-/m0/s1.
What are the key properties of 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol?
1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol has a molecular weight of 392.89 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol is sourced from PubChem (CID 138631350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).