4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid

C18H21N7O3 — CID 166460323

IUPAC4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC(C)n1ncc2cnc(Nc3ncc(C(=O)O)c(NC4(CO)CC4)n3)cc21
InChIInChI=1S/C18H21N7O3/c1-10(2)25-13-5-14(19-6-11(13)7-21-25)22-17-20-8-12(16(27)28)15(23-17)24-18(9-26)3-4-18/h5-8,10,26H,3-4,9H2,1-2H3,(H,27,28)(H2,19,20,22,23,24)
InChIKeyRSPHIOWLGYBCLS-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.18
Rot. Bonds7

About 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid

4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 166460323) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID166460323
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC(C)n1ncc2cnc(Nc3ncc(C(=O)O)c(NC4(CO)CC4)n3)cc21
InChIInChI=1S/C18H21N7O3/c1-10(2)25-13-5-14(19-6-11(13)7-21-25)22-17-20-8-12(16(27)28)15(23-17)24-18(9-26)3-4-18/h5-8,10,26H,3-4,9H2,1-2H3,(H,27,28)(H2,19,20,22,23,24)
InChIKeyRSPHIOWLGYBCLS-UHFFFAOYSA-N
XLogP2.18
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid (CID 166460323) is 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid is CC(C)n1ncc2cnc(Nc3ncc(C(=O)O)c(NC4(CO)CC4)n3)cc21.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is RSPHIOWLGYBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-10(2)25-13-5-14(19-6-11(13)7-21-25)22-17-20-8-12(16(27)28)15(23-17)24-18(9-26)3-4-18/h5-8,10,26H,3-4,9H2,1-2H3,(H,27,28)(H2,19,20,22,23,24).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid?
4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166460323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).