4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

C21H24FN5O2 — CID 172793158

IUPAC4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCOCc1c(F)cccc1NC(=O)c1nc(N)c2c(C(C)(C)C3CC3)c[nH]c2n1
InChIInChI=1S/C21H24FN5O2/c1-21(2,11-7-8-11)13-9-24-18-16(13)17(23)26-19(27-18)20(28)25-15-6-4-5-14(22)12(15)10-29-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,25,28)(H3,23,24,26,27)
InChIKeyPVQNPZBNYPGBAG-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.77
Rot. Bonds6

About 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 172793158) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID172793158
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCOCc1c(F)cccc1NC(=O)c1nc(N)c2c(C(C)(C)C3CC3)c[nH]c2n1
InChIInChI=1S/C21H24FN5O2/c1-21(2,11-7-8-11)13-9-24-18-16(13)17(23)26-19(27-18)20(28)25-15-6-4-5-14(22)12(15)10-29-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,25,28)(H3,23,24,26,27)
InChIKeyPVQNPZBNYPGBAG-UHFFFAOYSA-N
XLogP3.77
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl) methyl N-[3-[3-(2-oxobutanoylamino) phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300346
(3-fluorophenyl) methyl N-[3-[3-(2-oxopropanoylamino) phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300347
(3-fluorophenyl) methyl N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300496
(3-fluorophenyl) methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300634
N-(3-fluorophenyl)-4-(12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362138
benzyl N-[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300638
benzyl N-[3-[3-(2-oxobutanoyl-amino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86299905
benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl) amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300053
benzyl N-[3-[3-[(3-methyl-2-oxopentanoyl) amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300200
benzyl N-[3-[3-[(4-methyl-2-oxopentanoyl) amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300201
benzyl N-[3-[2-[[(E)-4-(dimethylamino) but-2-enoyl]amino] phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300493
benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate
CID 121429833

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 172793158) is 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is COCc1c(F)cccc1NC(=O)c1nc(N)c2c(C(C)(C)C3CC3)c[nH]c2n1.
What is the InChIKey of 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is PVQNPZBNYPGBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,11-7-8-11)13-9-24-18-16(13)17(23)26-19(27-18)20(28)25-15-6-4-5-14(22)12(15)10-29-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,25,28)(H3,23,24,26,27).
What are the key properties of 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-2-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172793158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).