5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol

C21H30ClN5O3 — CID 171660576

IUPAC5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol
SMILESNc1ncc(Cl)c(-c2cncc(OCCCN3CCCC3)c2)n1.OC1CCCOC1
InChIInChI=1S/C16H20ClN5O.C5H10O2/c17-14-11-20-16(18)21-15(14)12-8-13(10-19-9-12)23-7-3-6-22-4-1-2-5-22;6-5-2-1-3-7-4-5/h8-11H,1-7H2,(H2,18,20,21);5-6H,1-4H2
InChIKeyIXVBKAFYMOTBMN-UHFFFAOYSA-N
MW435.96 g/mol
LogP2.80
Rot. Bonds6

About 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol

5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol (PubChem CID 171660576) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol.

Molecular Properties

Compound Name5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol
PubChem CID171660576
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Name5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol
SMILESNc1ncc(Cl)c(-c2cncc(OCCCN3CCCC3)c2)n1.OC1CCCOC1
InChIInChI=1S/C16H20ClN5O.C5H10O2/c17-14-11-20-16(18)21-15(14)12-8-13(10-19-9-12)23-7-3-6-22-4-1-2-5-22;6-5-2-1-3-7-4-5/h8-11H,1-7H2,(H2,18,20,21);5-6H,1-4H2
InChIKeyIXVBKAFYMOTBMN-UHFFFAOYSA-N
XLogP2.80
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)pyrimidin-2-amine;oxan-3-ol
CID 171659515
5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol
CID 171660248
5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol
CID 171660840
5-chloro-4-(2-piperidin-4-yl-1,3-oxazol-5-yl)pyrimidin-2-amine;oxan-3-ol
CID 171661359
5-chloro-4-(1'-methylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl)pyrimidin-2-amine;oxan-3-ol
CID 171659961
4-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 67428226
5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine;oxan-3-ol
CID 171659421
5-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 22326855
[methyl-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]amino]mercury
CID 144665978
5-chloro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
CID 80813611
2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397675
5-chloro-7-spiro[2.3]hexan-5-ylimidazo[5,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 176688856

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol?
The IUPAC name of 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol (CID 171660576) is 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol.
What is the SMILES notation for 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol?
The canonical SMILES for 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol is Nc1ncc(Cl)c(-c2cncc(OCCCN3CCCC3)c2)n1.OC1CCCOC1.
What is the InChIKey of 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol?
The InChIKey is IXVBKAFYMOTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O.C5H10O2/c17-14-11-20-16(18)21-15(14)12-8-13(10-19-9-12)23-7-3-6-22-4-1-2-5-22;6-5-2-1-3-7-4-5/h8-11H,1-7H2,(H2,18,20,21);5-6H,1-4H2.
What are the key properties of 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol?
5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol has a molecular weight of 435.96 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]pyrimidin-2-amine;oxan-3-ol is sourced from PubChem (CID 171660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).