(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

C28H35N9O2 — CID 90053232

IUPAC(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCNc1nc(Nc2ccc3[nH]ncc3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C28H35N9O2/c1-29-26-20(18-31-28(34-26)33-22-12-13-23-21(17-22)19-32-35-23)9-5-4-6-14-30-27(39)24-10-7-16-37(24)25(38)11-8-15-36(2)3/h8,11-13,17-19,24H,4,6-7,10,14-16H2,1-3H3,(H,30,39)(H,32,35)(H2,29,31,33,34)/b11-8+/t24-/m0/s1
InChIKeyBUHCIXDGWKNQAF-DDVUFSRBSA-N
MW529.65 g/mol
LogP2.49
Rot. Bonds10

About (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (PubChem CID 90053232) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
PubChem CID90053232
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCNc1nc(Nc2ccc3[nH]ncc3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C28H35N9O2/c1-29-26-20(18-31-28(34-26)33-22-12-13-23-21(17-22)19-32-35-23)9-5-4-6-14-30-27(39)24-10-7-16-37(24)25(38)11-8-15-36(2)3/h8,11-13,17-19,24H,4,6-7,10,14-16H2,1-3H3,(H,30,39)(H,32,35)(H2,29,31,33,34)/b11-8+/t24-/m0/s1
InChIKeyBUHCIXDGWKNQAF-DDVUFSRBSA-N
XLogP2.49
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (CID 90053232) is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is CNc1nc(Nc2ccc3[nH]ncc3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is BUHCIXDGWKNQAF-DDVUFSRBSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-29-26-20(18-31-28(34-26)33-22-12-13-23-21(17-22)19-32-35-23)9-5-4-6-14-30-27(39)24-10-7-16-37(24)25(38)11-8-15-36(2)3/h8,11-13,17-19,24H,4,6-7,10,14-16H2,1-3H3,(H,30,39)(H,32,35)(H2,29,31,33,34)/b11-8+/t24-/m0/s1.
What are the key properties of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 2.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90053232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).