[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium

C17H24ClN6O2+ — CID 163633727

IUPAC[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium
SMILESC[NH2+]c1c(N(N)Cc2ccc(OC)cc2)nc(Cl)nc1N1CCC(O)C1
InChIInChI=1S/C17H23ClN6O2/c1-20-14-15(23-8-7-12(25)10-23)21-17(18)22-16(14)24(19)9-11-3-5-13(26-2)6-4-11/h3-6,12,20,25H,7-10,19H2,1-2H3/p+1
InChIKeyHYHGFVCDMMAVJH-UHFFFAOYSA-O
MW379.87 g/mol
LogP0.41
Rot. Bonds6

About [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium

[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium (PubChem CID 163633727) has the molecular formula C17H24ClN6O2+ and a molecular weight of 379.87 g/mol. Its IUPAC name is [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium.

Molecular Properties

Compound Name[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium
PubChem CID163633727
Molecular FormulaC17H24ClN6O2+
Molecular Weight379.87 g/mol
Exact Mass379.16
IUPAC Name[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium
SMILESC[NH2+]c1c(N(N)Cc2ccc(OC)cc2)nc(Cl)nc1N1CCC(O)C1
InChIInChI=1S/C17H23ClN6O2/c1-20-14-15(23-8-7-12(25)10-23)21-17(18)22-16(14)24(19)9-11-3-5-13(26-2)6-4-11/h3-6,12,20,25H,7-10,19H2,1-2H3/p+1
InChIKeyHYHGFVCDMMAVJH-UHFFFAOYSA-O
XLogP0.41
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335
6-chloro-4-(3-hydroxypyrrolidin-1-yl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine-7-carboxamide
CID 175429716
4-(3-hydroxypyrrolidin-1-yl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine-7-carboxamide
CID 175816517
1-[[(3S)-1-[5-amino-2-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]ethanol
CID 138631350
2-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 141386417
1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 103321558
(3R)-1-(3-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 71649300
1-(3,5-diamino-6-methoxy-2-pyridinyl)pyrrolidin-3-ol
CID 23064315
(3S)-3-hydroxy-N-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 124855487
1-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 62943778
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-(2,6-dichlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-pyridinyl]pyrrolidin-3-ol
CID 137290626

Frequently Asked Questions

What is the IUPAC name of [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium?
The IUPAC name of [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium (CID 163633727) is [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium.
What is the SMILES notation for [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium?
The canonical SMILES for [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium is C[NH2+]c1c(N(N)Cc2ccc(OC)cc2)nc(Cl)nc1N1CCC(O)C1.
What is the InChIKey of [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium?
The InChIKey is HYHGFVCDMMAVJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23ClN6O2/c1-20-14-15(23-8-7-12(25)10-23)21-17(18)22-16(14)24(19)9-11-3-5-13(26-2)6-4-11/h3-6,12,20,25H,7-10,19H2,1-2H3/p+1.
What are the key properties of [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium?
[4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium has a molecular weight of 379.87 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino-[(4-methoxyphenyl)methyl]amino]-2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-methylazanium is sourced from PubChem (CID 163633727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).