4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide

C22H21N5O3 — CID 162643373

IUPAC4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H21N5O3/c1-30-19-9-14(20(23)29)7-8-15(19)17-10-16-21(26-17)24-12-25-22(16)27-18(11-28)13-5-3-2-4-6-13/h2-10,12,18,28H,11H2,1H3,(H2,23,29)(H2,24,25,26,27)/t18-/m1/s1
InChIKeyGWAQVWRGRJPDTR-GOSISDBHSA-N
MW403.44 g/mol
LogP2.88
Rot. Bonds7

About 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide

4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide (PubChem CID 162643373) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
PubChem CID162643373
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H21N5O3/c1-30-19-9-14(20(23)29)7-8-15(19)17-10-16-21(26-17)24-12-25-22(16)27-18(11-28)13-5-3-2-4-6-13/h2-10,12,18,28H,11H2,1H3,(H2,23,29)(H2,24,25,26,27)/t18-/m1/s1
InChIKeyGWAQVWRGRJPDTR-GOSISDBHSA-N
XLogP2.88
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The IUPAC name of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide (CID 162643373) is 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The InChIKey is GWAQVWRGRJPDTR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-30-19-9-14(20(23)29)7-8-15(19)17-10-16-21(26-17)24-12-25-22(16)27-18(11-28)13-5-3-2-4-6-13/h2-10,12,18,28H,11H2,1H3,(H2,23,29)(H2,24,25,26,27)/t18-/m1/s1.
What are the key properties of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide has a molecular weight of 403.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide is sourced from PubChem (CID 162643373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).