1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H30ClN7O2 — CID 137242779

About 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 137242779) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 137242779
• Molecular Formula: C29H30ClN7O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.21
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cn(C)c5ccccc45)c(Cl)c3)c3c2NCN=C3N)C1
• InChI: InChI=1S/C29H30ClN7O2/c1-3-25(38)36-12-6-7-20(15-36)37-29-26(28(31)32-17-33-29)27(34-37)18-10-11-24(22(30)13-18)39-16-19-14-35(2)23-9-5-4-8-21(19)23/h3-5,8-11,13-14,20,33H,1,6-7,12,15-17H2,2H3,(H2,31,32)/t20-/m1/s1
• InChIKey: WLSPVRXQWHBBKJ-HXUWFJFHSA-N
• XLogP: 4.71
• TPSA: 102.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 137242779) is 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cn(C)c5ccccc45)c(Cl)c3)c3c2NCN=C3N)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WLSPVRXQWHBBKJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-3-25(38)36-12-6-7-20(15-36)37-29-26(28(31)32-17-33-29)27(34-37)18-10-11-24(22(30)13-18)39-16-19-14-35(2)23-9-5-4-8-21(19)23/h3-5,8-11,13-14,20,33H,1,6-7,12,15-17H2,2H3,(H2,31,32)/t20-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 544.06 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindol-3-yl)methoxy]phenyl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).