1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C30H34ClN9O3 — CID 172610784

About 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610784) has the molecular formula C30H34ClN9O3 and a molecular weight of 604.12 g/mol. Its IUPAC name is 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172610784
• Molecular Formula: C30H34ClN9O3
• Molecular Weight: 604.12 g/mol
• Exact Mass: 603.25
• IUPAC Name: 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1ncc(-c2nc(NC3CCN(Cc4ccc5c(c4)CN(N4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C30H34ClN9O3/c1-37-25(13-18-2-3-18)23(14-33-37)27-24(31)15-32-29(36-27)34-21-6-9-38(10-7-21)16-19-4-5-22-20(12-19)17-40(28(22)42)39-11-8-26(41)35-30(39)43/h4-5,12,14-15,18,21H,2-3,6-11,13,16-17H2,1H3,(H,32,34,36)(H,35,41,43)
• InChIKey: SLDXVGMFBXNMAH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.12
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610784) is 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is Cn1ncc(-c2nc(NC3CCN(Cc4ccc5c(c4)CN(N4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is SLDXVGMFBXNMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O3/c1-37-25(13-18-2-3-18)23(14-33-37)27-24(31)15-32-29(36-27)34-21-6-9-38(10-7-21)16-19-4-5-22-20(12-19)17-40(28(22)42)39-11-8-26(41)35-30(39)43/h4-5,12,14-15,18,21H,2-3,6-11,13,16-17H2,1H3,(H,32,34,36)(H,35,41,43).

What are the key properties of 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 604.12 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).