(4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone

C30H33N5O3 — CID 11656437

IUPAC(4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H33N5O3/c1-2-34-14-16-35(17-15-34)30(36)23-12-10-22(11-13-23)27-25(21-7-4-3-5-8-21)26-28(32-20-33-29(26)38-27)31-19-24-9-6-18-37-24/h3-5,7-8,10-13,20,24H,2,6,9,14-19H2,1H3,(H,31,32,33)/t24-/m0/s1
InChIKeyFACSDOITOHWERB-DEOSSOPVSA-N
MW511.63 g/mol
LogP4.93
Rot. Bonds7

About (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone (PubChem CID 11656437) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
PubChem CID11656437
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name(4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H33N5O3/c1-2-34-14-16-35(17-15-34)30(36)23-12-10-22(11-13-23)27-25(21-7-4-3-5-8-21)26-28(32-20-33-29(26)38-27)31-19-24-9-6-18-37-24/h3-5,7-8,10-13,20,24H,2,6,9,14-19H2,1H3,(H,31,32,33)/t24-/m0/s1
InChIKeyFACSDOITOHWERB-DEOSSOPVSA-N
XLogP4.93
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone (CID 11656437) is (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone is CCN1CCN(C(=O)c2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone?
The InChIKey is FACSDOITOHWERB-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-2-34-14-16-35(17-15-34)30(36)23-12-10-22(11-13-23)27-25(21-7-4-3-5-8-21)26-28(32-20-33-29(26)38-27)31-19-24-9-6-18-37-24/h3-5,7-8,10-13,20,24H,2,6,9,14-19H2,1H3,(H,31,32,33)/t24-/m0/s1.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 511.63 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 11656437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).