2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol

C27H32N6O — CID 59756713

IUPAC2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCO)CC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C27H32N6O/c1-20(22-5-3-2-4-6-22)30-26-24-17-25(31-27(24)29-19-28-26)23-9-7-21(8-10-23)18-33-13-11-32(12-14-33)15-16-34/h2-10,17,19-20,34H,11-16,18H2,1H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKeyRFVRDPLNRXNKQB-HXUWFJFHSA-N
MW456.59 g/mol
LogP3.91
Rot. Bonds8

About 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 59756713) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol
PubChem CID59756713
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCO)CC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C27H32N6O/c1-20(22-5-3-2-4-6-22)30-26-24-17-25(31-27(24)29-19-28-26)23-9-7-21(8-10-23)18-33-13-11-32(12-14-33)15-16-34/h2-10,17,19-20,34H,11-16,18H2,1H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKeyRFVRDPLNRXNKQB-HXUWFJFHSA-N
XLogP3.91
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol (CID 59756713) is 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCO)CC4)cc3)cc12)c1ccccc1.
What is the InChIKey of 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is RFVRDPLNRXNKQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32N6O/c1-20(22-5-3-2-4-6-22)30-26-24-17-25(31-27(24)29-19-28-26)23-9-7-21(8-10-23)18-33-13-11-32(12-14-33)15-16-34/h2-10,17,19-20,34H,11-16,18H2,1H3,(H2,28,29,30,31)/t20-/m1/s1.
What are the key properties of 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 456.59 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59756713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).