(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

C30H39N9O4 — CID 131909932

IUPAC(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
SMILESCc1cc(C)n2ncc(CN3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c4ccc(C)c(c4)OCCCn4cc(nn4)CC3)c2n1
InChIInChI=1S/C30H39N9O4/c1-19-6-7-23-15-26(19)43-13-5-10-38-18-25(35-36-38)8-11-37(12-9-31-30(42)27(22(4)40)34-29(23)41)17-24-16-32-39-21(3)14-20(2)33-28(24)39/h6-7,14-16,18,22,27,40H,5,8-13,17H2,1-4H3,(H,31,42)(H,34,41)/t22-,27+/m1/s1
InChIKeyJNALNCVKTMJIKO-AMGIVPHBSA-N
MW589.70 g/mol
LogP1.37
Rot. Bonds3

About (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (PubChem CID 131909932) has the molecular formula C30H39N9O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
PubChem CID131909932
Molecular FormulaC30H39N9O4
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC Name(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
SMILESCc1cc(C)n2ncc(CN3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c4ccc(C)c(c4)OCCCn4cc(nn4)CC3)c2n1
InChIInChI=1S/C30H39N9O4/c1-19-6-7-23-15-26(19)43-13-5-10-38-18-25(35-36-38)8-11-37(12-9-31-30(42)27(22(4)40)34-29(23)41)17-24-16-32-39-21(3)14-20(2)33-28(24)39/h6-7,14-16,18,22,27,40H,5,8-13,17H2,1-4H3,(H,31,42)(H,34,41)/t22-,27+/m1/s1
InChIKeyJNALNCVKTMJIKO-AMGIVPHBSA-N
XLogP1.37
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The IUPAC name of (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (CID 131909932) is (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.
What is the SMILES notation for (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The canonical SMILES for (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is Cc1cc(C)n2ncc(CN3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c4ccc(C)c(c4)OCCCn4cc(nn4)CC3)c2n1.
What is the InChIKey of (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The InChIKey is JNALNCVKTMJIKO-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H39N9O4/c1-19-6-7-23-15-26(19)43-13-5-10-38-18-25(35-36-38)8-11-37(12-9-31-30(42)27(22(4)40)34-29(23)41)17-24-16-32-39-21(3)14-20(2)33-28(24)39/h6-7,14-16,18,22,27,40H,5,8-13,17H2,1-4H3,(H,31,42)(H,34,41)/t22-,27+/m1/s1.
What are the key properties of (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione has a molecular weight of 589.70 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is sourced from PubChem (CID 131909932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).