3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide

C27H35N7O2 — CID 166633802

IUPAC3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
SMILESCC(C)CC1(O)CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIInChI=1S/C27H35N7O2/c1-18(2)13-27(36)16-34(17-27)26(35)32-24-7-5-4-6-19-12-20(8-9-22(19)24)23-10-11-28-25(31-23)30-21-14-29-33(3)15-21/h8-12,14-15,18,24,36H,4-7,13,16-17H2,1-3H3,(H,32,35)(H,28,30,31)
InChIKeyXYTHEXHGXNUONU-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.19
Rot. Bonds6

About 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide

3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide (PubChem CID 166633802) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
PubChem CID166633802
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
SMILESCC(C)CC1(O)CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIInChI=1S/C27H35N7O2/c1-18(2)13-27(36)16-34(17-27)26(35)32-24-7-5-4-6-19-12-20(8-9-22(19)24)23-10-11-28-25(31-23)30-21-14-29-33(3)15-21/h8-12,14-15,18,24,36H,4-7,13,16-17H2,1-3H3,(H,32,35)(H,28,30,31)
InChIKeyXYTHEXHGXNUONU-UHFFFAOYSA-N
XLogP4.19
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
The IUPAC name of 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide (CID 166633802) is 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide is CC(C)CC1(O)CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.
What is the InChIKey of 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
The InChIKey is XYTHEXHGXNUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-18(2)13-27(36)16-34(17-27)26(35)32-24-7-5-4-6-19-12-20(8-9-22(19)24)23-10-11-28-25(31-23)30-21-14-29-33(3)15-21/h8-12,14-15,18,24,36H,4-7,13,16-17H2,1-3H3,(H,32,35)(H,28,30,31).
What are the key properties of 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methylpropyl)-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide is sourced from PubChem (CID 166633802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).