(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol

C28H36F2N8O2 — CID 70012330

About (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol

(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol (PubChem CID 70012330) has the molecular formula C28H36F2N8O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol
• PubChem CID: 70012330
• Molecular Formula: C28H36F2N8O2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol
• SMILES: Cc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@H](O)[C@@H](C(C)(C)O)C2)nc(N)n1
• InChI: InChI=1S/C28H36F2N8O2/c1-18-19(5-4-6-35-7-9-36(10-8-35)22-12-20(29)11-21(30)13-22)15-32-38(18)26-14-25(33-27(31)34-26)37-16-23(24(39)17-37)28(2,3)40/h4-5,11-15,23-24,39-40H,6-10,16-17H2,1-3H3,(H2,31,33,34)/t23-,24-/m0/s1
• InChIKey: AIEHZIDGFGAVRT-ZEQRLZLVSA-N
• XLogP: 2.23
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol?

The IUPAC name of (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol (CID 70012330) is (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol.

What is the SMILES notation for (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol?

The canonical SMILES for (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol is Cc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@H](O)[C@@H](C(C)(C)O)C2)nc(N)n1.

What is the InChIKey of (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol?

The InChIKey is AIEHZIDGFGAVRT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36F2N8O2/c1-18-19(5-4-6-35-7-9-36(10-8-35)22-12-20(29)11-21(30)13-22)15-32-38(18)26-14-25(33-27(31)34-26)37-16-23(24(39)17-37)28(2,3)40/h4-5,11-15,23-24,39-40H,6-10,16-17H2,1-3H3,(H2,31,33,34)/t23-,24-/m0/s1.

What are the key properties of (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol?

(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol has a molecular weight of 554.65 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 70012330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).