(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide

C28H37N7O — CID 166634307

IUPAC(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)N3CC[C@@H](C(C)(C)C)C3)n2)cn1
InChIInChI=1S/C28H37N7O/c1-28(2,3)21-12-14-35(17-21)27(36)33-25-8-6-5-7-19-15-20(9-10-23(19)25)24-11-13-29-26(32-24)31-22-16-30-34(4)18-22/h9-11,13,15-16,18,21,25H,5-8,12,14,17H2,1-4H3,(H,33,36)(H,29,31,32)/t21-,25?/m1/s1
InChIKeyTXYGMMURHGUHKD-JGKWMGOWSA-N
MW487.65 g/mol
LogP5.47
Rot. Bonds4

About (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide

(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide (PubChem CID 166634307) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
PubChem CID166634307
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)N3CC[C@@H](C(C)(C)C)C3)n2)cn1
InChIInChI=1S/C28H37N7O/c1-28(2,3)21-12-14-35(17-21)27(36)33-25-8-6-5-7-19-15-20(9-10-23(19)25)24-11-13-29-26(32-24)31-22-16-30-34(4)18-22/h9-11,13,15-16,18,21,25H,5-8,12,14,17H2,1-4H3,(H,33,36)(H,29,31,32)/t21-,25?/m1/s1
InChIKeyTXYGMMURHGUHKD-JGKWMGOWSA-N
XLogP5.47
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide (CID 166634307) is (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)N3CC[C@@H](C(C)(C)C)C3)n2)cn1.
What is the InChIKey of (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is TXYGMMURHGUHKD-JGKWMGOWSA-N. The full InChI is InChI=1S/C28H37N7O/c1-28(2,3)21-12-14-35(17-21)27(36)33-25-8-6-5-7-19-15-20(9-10-23(19)25)24-11-13-29-26(32-24)31-22-16-30-34(4)18-22/h9-11,13,15-16,18,21,25H,5-8,12,14,17H2,1-4H3,(H,33,36)(H,29,31,32)/t21-,25?/m1/s1.
What are the key properties of (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide?
(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 166634307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).