morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone

C28H29N5O3 — CID 70693258

IUPACmorpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C28H29N5O3/c34-28(33-12-15-35-16-13-33)21-10-8-20(9-11-21)25-23(19-5-2-1-3-6-19)24-26(30-18-31-27(24)32-25)29-17-22-7-4-14-36-22/h1-3,5-6,8-11,18,22H,4,7,12-17H2,(H2,29,30,31,32)/t22-/m0/s1
InChIKeyBMKALYOYIWENJD-QFIPXVFZSA-N
MW483.57 g/mol
LogP4.36
Rot. Bonds6

About morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone

morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone (PubChem CID 70693258) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone
PubChem CID70693258
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Namemorpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C28H29N5O3/c34-28(33-12-15-35-16-13-33)21-10-8-20(9-11-21)25-23(19-5-2-1-3-6-19)24-26(30-18-31-27(24)32-25)29-17-22-7-4-14-36-22/h1-3,5-6,8-11,18,22H,4,7,12-17H2,(H2,29,30,31,32)/t22-/m0/s1
InChIKeyBMKALYOYIWENJD-QFIPXVFZSA-N
XLogP4.36
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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CID 137650313
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CID 16124179
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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone (CID 70693258) is morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone is O=C(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone?
The InChIKey is BMKALYOYIWENJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-28(33-12-15-35-16-13-33)21-10-8-20(9-11-21)25-23(19-5-2-1-3-6-19)24-26(30-18-31-27(24)32-25)29-17-22-7-4-14-36-22/h1-3,5-6,8-11,18,22H,4,7,12-17H2,(H2,29,30,31,32)/t22-/m0/s1.
What are the key properties of morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone?
morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 483.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 70693258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).