[4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C27H32ClN5O3 — CID 146567998

About [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 146567998) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 146567998
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: COc1cc(C(=O)N2CCC(N3CCOCC3)CC2)ccc1-c1cnc2[nH]cc(Cl)c2c1NC1CC1
• InChI: InChI=1S/C27H32ClN5O3/c1-35-23-14-17(27(34)33-8-6-19(7-9-33)32-10-12-36-13-11-32)2-5-20(23)21-15-29-26-24(22(28)16-30-26)25(21)31-18-3-4-18/h2,5,14-16,18-19H,3-4,6-13H2,1H3,(H2,29,30,31)
• InChIKey: QFBGJSPEPRZVPR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 146567998) is [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCOCC3)CC2)ccc1-c1cnc2[nH]cc(Cl)c2c1NC1CC1.

What is the InChIKey of [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is QFBGJSPEPRZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-35-23-14-17(27(34)33-8-6-19(7-9-33)32-10-12-36-13-11-32)2-5-20(23)21-15-29-26-24(22(28)16-30-26)25(21)31-18-3-4-18/h2,5,14-16,18-19H,3-4,6-13H2,1H3,(H2,29,30,31).

What are the key properties of [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 510.04 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 146567998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).