(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid

C20H23N7O3 — CID 146449038

IUPAC(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCNC(=O)c1ccc(-c2n[nH]c3cnc(N4[C@H](C)CN(C(=O)O)C[C@@H]4C)nc23)cc1
InChIInChI=1S/C20H23N7O3/c1-11-9-26(20(29)30)10-12(2)27(11)19-22-8-15-17(23-19)16(25-24-15)13-4-6-14(7-5-13)18(28)21-3/h4-8,11-12H,9-10H2,1-3H3,(H,21,28)(H,24,25)(H,29,30)/t11-,12+
InChIKeyDCDLVFSFAZMGMV-TXEJJXNPSA-N
MW409.45 g/mol
LogP1.96
Rot. Bonds3

About (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid

(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 146449038) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID146449038
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCNC(=O)c1ccc(-c2n[nH]c3cnc(N4[C@H](C)CN(C(=O)O)C[C@@H]4C)nc23)cc1
InChIInChI=1S/C20H23N7O3/c1-11-9-26(20(29)30)10-12(2)27(11)19-22-8-15-17(23-19)16(25-24-15)13-4-6-14(7-5-13)18(28)21-3/h4-8,11-12H,9-10H2,1-3H3,(H,21,28)(H,24,25)(H,29,30)/t11-,12+
InChIKeyDCDLVFSFAZMGMV-TXEJJXNPSA-N
XLogP1.96
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 146449038) is (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is CNC(=O)c1ccc(-c2n[nH]c3cnc(N4[C@H](C)CN(C(=O)O)C[C@@H]4C)nc23)cc1.
What is the InChIKey of (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is DCDLVFSFAZMGMV-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-11-9-26(20(29)30)10-12(2)27(11)19-22-8-15-17(23-19)16(25-24-15)13-4-6-14(7-5-13)18(28)21-3/h4-8,11-12H,9-10H2,1-3H3,(H,21,28)(H,24,25)(H,29,30)/t11-,12+.
What are the key properties of (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146449038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).