2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide

C33H40N10O2 — CID 172624003

About 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide

2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 172624003) has the molecular formula C33H40N10O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide
• PubChem CID: 172624003
• Molecular Formula: C33H40N10O2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.33
• IUPAC Name: 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide
• SMILES: C=C(CN1CCC1)C(=O)N[C@]1(C)CCCN(c2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)C1
• InChI: InChI=1S/C33H40N10O2/c1-23(20-41-10-4-11-41)31(44)40-33(2)9-3-12-43(21-33)32-34-18-26(19-35-32)38-25-7-5-24(6-8-25)28-17-27-29(39-28)36-22-37-30(27)42-13-15-45-16-14-42/h5-8,17-19,22,38H,1,3-4,9-16,20-21H2,2H3,(H,40,44)(H,36,37,39)/t33-/m1/s1
• InChIKey: LNNFGKLDRILVJH-MGBGTMOVSA-N
• XLogP: 3.73
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide?

The IUPAC name of 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide (CID 172624003) is 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide.

What is the SMILES notation for 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide?

The canonical SMILES for 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide is C=C(CN1CCC1)C(=O)N[C@]1(C)CCCN(c2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)C1.

What is the InChIKey of 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide?

The InChIKey is LNNFGKLDRILVJH-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H40N10O2/c1-23(20-41-10-4-11-41)31(44)40-33(2)9-3-12-43(21-33)32-34-18-26(19-35-32)38-25-7-5-24(6-8-25)28-17-27-29(39-28)36-22-37-30(27)42-13-15-45-16-14-42/h5-8,17-19,22,38H,1,3-4,9-16,20-21H2,2H3,(H,40,44)(H,36,37,39)/t33-/m1/s1.

What are the key properties of 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide?

2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 608.75 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 172624003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).