1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol

C19H20ClN5O — CID 135148151

IUPAC1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Cl)cccc1Nc1ncnc2cc(CN3CCC(O)C3)cnc12
InChIInChI=1S/C19H20ClN5O/c1-12-15(20)3-2-4-16(12)24-19-18-17(22-11-23-19)7-13(8-21-18)9-25-6-5-14(26)10-25/h2-4,7-8,11,14,26H,5-6,9-10H2,1H3,(H,22,23,24)
InChIKeyJMIJYUXAKJSECY-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.30
Rot. Bonds4

About 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol

1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol (PubChem CID 135148151) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol
PubChem CID135148151
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Cl)cccc1Nc1ncnc2cc(CN3CCC(O)C3)cnc12
InChIInChI=1S/C19H20ClN5O/c1-12-15(20)3-2-4-16(12)24-19-18-17(22-11-23-19)7-13(8-21-18)9-25-6-5-14(26)10-25/h2-4,7-8,11,14,26H,5-6,9-10H2,1H3,(H,22,23,24)
InChIKeyJMIJYUXAKJSECY-UHFFFAOYSA-N
XLogP3.30
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol (CID 135148151) is 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol is Cc1c(Cl)cccc1Nc1ncnc2cc(CN3CCC(O)C3)cnc12.
What is the InChIKey of 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol?
The InChIKey is JMIJYUXAKJSECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12-15(20)3-2-4-16(12)24-19-18-17(22-11-23-19)7-13(8-21-18)9-25-6-5-14(26)10-25/h2-4,7-8,11,14,26H,5-6,9-10H2,1H3,(H,22,23,24).
What are the key properties of 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol?
1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol has a molecular weight of 369.86 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135148151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).