(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C29H34N6O4 — CID 18664739

About (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 18664739) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• PubChem CID: 18664739
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• SMILES: CC(c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1)N1CCNCC1
• InChI: InChI=1S/C29H34N6O4/c1-18(34-13-11-30-12-14-34)19-7-9-21(10-8-19)33-27-24-22(20-5-3-2-4-6-20)15-35(28(24)32-17-31-27)29-26(38)25(37)23(16-36)39-29/h2-10,15,17-18,23,25-26,29-30,36-38H,11-14,16H2,1H3,(H,31,32,33)/t18?,23-,25+,26+,29+/m0/s1
• InChIKey: SEKDZXPWFUWZPF-CKZCCHPKSA-N
• XLogP: 2.42
• TPSA: 127.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 18664739) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CC(c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1)N1CCNCC1.

What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The InChIKey is SEKDZXPWFUWZPF-CKZCCHPKSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-18(34-13-11-30-12-14-34)19-7-9-21(10-8-19)33-27-24-22(20-5-3-2-4-6-20)15-35(28(24)32-17-31-27)29-26(38)25(37)23(16-36)39-29/h2-10,15,17-18,23,25-26,29-30,36-38H,11-14,16H2,1H3,(H,31,32,33)/t18?,23-,25+,26+,29+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 530.63 g/mol, XLogP of 2.42, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 18664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).