[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone

C23H30N6O4 — CID 123618108

IUPAC[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone
SMILESNCOCC1CCC(Nc2ncncc2C(=O)c2ccn(CC#CC3(O)CCOCC3)n2)C1
InChIInChI=1S/C23H30N6O4/c24-15-33-14-17-2-3-18(12-17)27-22-19(13-25-16-26-22)21(30)20-4-9-29(28-20)8-1-5-23(31)6-10-32-11-7-23/h4,9,13,16-18,31H,2-3,6-8,10-12,14-15,24H2,(H,25,26,27)
InChIKeyDBBUFLVGGQRLEQ-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.96
Rot. Bonds8

About [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone

[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone (PubChem CID 123618108) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone
PubChem CID123618108
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone
SMILESNCOCC1CCC(Nc2ncncc2C(=O)c2ccn(CC#CC3(O)CCOCC3)n2)C1
InChIInChI=1S/C23H30N6O4/c24-15-33-14-17-2-3-18(12-17)27-22-19(13-25-16-26-22)21(30)20-4-9-29(28-20)8-1-5-23(31)6-10-32-11-7-23/h4,9,13,16-18,31H,2-3,6-8,10-12,14-15,24H2,(H,25,26,27)
InChIKeyDBBUFLVGGQRLEQ-UHFFFAOYSA-N
XLogP0.96
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150016758
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine
CID 123379956
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
(4-aminopyrimidin-5-yl)-[1-(cyclopropylmethyl)pyrazol-3-yl]methanone
CID 123957601
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
CID 144991352
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-(1H-pyrrol-3-yl)methanone
CID 144769913

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone (CID 123618108) is [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone is NCOCC1CCC(Nc2ncncc2C(=O)c2ccn(CC#CC3(O)CCOCC3)n2)C1.
What is the InChIKey of [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone?
The InChIKey is DBBUFLVGGQRLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c24-15-33-14-17-2-3-18(12-17)27-22-19(13-25-16-26-22)21(30)20-4-9-29(28-20)8-1-5-23(31)6-10-32-11-7-23/h4,9,13,16-18,31H,2-3,6-8,10-12,14-15,24H2,(H,25,26,27).
What are the key properties of [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone?
[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 123618108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).