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

C22H21N5O — CID 54063522

IUPACN-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C22H21N5O/c1-14(16-6-4-3-5-7-16)25-21-19-12-20(27-22(19)24-13-23-21)17-8-10-18(11-9-17)26-15(2)28/h3-14H,1-2H3,(H,26,28)(H2,23,24,25,27)/t14-/m1/s1
InChIKeyMBJIUVXHGKAMMX-CQSZACIVSA-N
MW371.44 g/mol
LogP4.76
Rot. Bonds5

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

N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 54063522) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID54063522
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C22H21N5O/c1-14(16-6-4-3-5-7-16)25-21-19-12-20(27-22(19)24-13-23-21)17-8-10-18(11-9-17)26-15(2)28/h3-14H,1-2H3,(H,26,28)(H2,23,24,25,27)/t14-/m1/s1
InChIKeyMBJIUVXHGKAMMX-CQSZACIVSA-N
XLogP4.76
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide (CID 54063522) is N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is MBJIUVXHGKAMMX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O/c1-14(16-6-4-3-5-7-16)25-21-19-12-20(27-22(19)24-13-23-21)17-8-10-18(11-9-17)26-15(2)28/h3-14H,1-2H3,(H,26,28)(H2,23,24,25,27)/t14-/m1/s1.
What are the key properties of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 54063522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).