N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C23H27N5O4 — CID 11676479

IUPACN-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27N5O4/c1-13-19(30)20(31)23(32-13)28-11-16(15-5-3-2-4-6-15)18-21(26-12-27-22(18)28)25-10-17(29)24-9-14-7-8-14/h2-6,11-14,19-20,23,30-31H,7-10H2,1H3,(H,24,29)(H,25,26,27)/t13-,19-,20-,23-/m1/s1
InChIKeyRUFQNSVJZGBIQU-HYYMDVBZSA-N
MW437.50 g/mol
LogP1.68
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 11676479) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID11676479
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27N5O4/c1-13-19(30)20(31)23(32-13)28-11-16(15-5-3-2-4-6-15)18-21(26-12-27-22(18)28)25-10-17(29)24-9-14-7-8-14/h2-6,11-14,19-20,23,30-31H,7-10H2,1H3,(H,24,29)(H,25,26,27)/t13-,19-,20-,23-/m1/s1
InChIKeyRUFQNSVJZGBIQU-HYYMDVBZSA-N
XLogP1.68
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 11676479) is N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCC4CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is RUFQNSVJZGBIQU-HYYMDVBZSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-13-19(30)20(31)23(32-13)28-11-16(15-5-3-2-4-6-15)18-21(26-12-27-22(18)28)25-10-17(29)24-9-14-7-8-14/h2-6,11-14,19-20,23,30-31H,7-10H2,1H3,(H,24,29)(H,25,26,27)/t13-,19-,20-,23-/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 437.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 11676479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).