2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

C17H19N7O3 — CID 136959976

IUPAC2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCNCC(=O)N1CC[C@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1
InChIInChI=1S/C17H19N7O3/c1-18-8-15(25)23-5-3-11(9-23)24-10-12(6-20-24)27-17-21-14-7-19-4-2-13(14)16(26)22-17/h2,4,6-7,10-11,18H,3,5,8-9H2,1H3,(H,21,22,26)/t11-/m0/s1
InChIKeyQGZGFTUMCSABSB-NSHDSACASA-N
MW369.39 g/mol
LogP0.30
Rot. Bonds5

About 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136959976) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136959976
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCNCC(=O)N1CC[C@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1
InChIInChI=1S/C17H19N7O3/c1-18-8-15(25)23-5-3-11(9-23)24-10-12(6-20-24)27-17-21-14-7-19-4-2-13(14)16(26)22-17/h2,4,6-7,10-11,18H,3,5,8-9H2,1H3,(H,21,22,26)/t11-/m0/s1
InChIKeyQGZGFTUMCSABSB-NSHDSACASA-N
XLogP0.30
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136959976) is 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is CNCC(=O)N1CC[C@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1.
What is the InChIKey of 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QGZGFTUMCSABSB-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N7O3/c1-18-8-15(25)23-5-3-11(9-23)24-10-12(6-20-24)27-17-21-14-7-19-4-2-13(14)16(26)22-17/h2,4,6-7,10-11,18H,3,5,8-9H2,1H3,(H,21,22,26)/t11-/m0/s1.
What are the key properties of 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 369.39 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136959976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).