[4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C16H18FN5O2 — CID 21070643

IUPAC[4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCNC2)nc1N
InChIInChI=1S/C16H18FN5O2/c1-24-13-3-2-9(17)6-11(13)14(23)12-8-20-16(22-15(12)18)21-10-4-5-19-7-10/h2-3,6,8,10,19H,4-5,7H2,1H3,(H3,18,20,21,22)
InChIKeyHJRNWPANTVQPHZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.21
Rot. Bonds5

About [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

[4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 21070643) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID21070643
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name[4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCNC2)nc1N
InChIInChI=1S/C16H18FN5O2/c1-24-13-3-2-9(17)6-11(13)14(23)12-8-20-16(22-15(12)18)21-10-4-5-19-7-10/h2-3,6,8,10,19H,4-5,7H2,1H3,(H3,18,20,21,22)
InChIKeyHJRNWPANTVQPHZ-UHFFFAOYSA-N
XLogP1.21
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 21070643) is [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)c1cnc(NC2CCNC2)nc1N.
What is the InChIKey of [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is HJRNWPANTVQPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-24-13-3-2-9(17)6-11(13)14(23)12-8-20-16(22-15(12)18)21-10-4-5-19-7-10/h2-3,6,8,10,19H,4-5,7H2,1H3,(H3,18,20,21,22).
What are the key properties of [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 331.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 21070643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).