4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C24H25F2N5O4 — CID 67956699

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CN(C(=O)CO)C[C@@H]1F
InChIInChI=1S/C24H25F2N5O4/c1-12-20(24(34)30-17-8-31(7-16(17)26)19(33)9-32)22-23(29-12)21(27-11-28-22)15-6-14(25)4-5-18(15)35-10-13-2-3-13/h4-6,11,13,16-17,29,32H,2-3,7-10H2,1H3,(H,30,34)/t16-,17-/m0/s1
InChIKeyJVSZXGZMIAANKJ-IRXDYDNUSA-N
MW485.49 g/mol
LogP2.13
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956699) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956699
Molecular FormulaC24H25F2N5O4
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CN(C(=O)CO)C[C@@H]1F
InChIInChI=1S/C24H25F2N5O4/c1-12-20(24(34)30-17-8-31(7-16(17)26)19(33)9-32)22-23(29-12)21(27-11-28-22)15-6-14(25)4-5-18(15)35-10-13-2-3-13/h4-6,11,13,16-17,29,32H,2-3,7-10H2,1H3,(H,30,34)/t16-,17-/m0/s1
InChIKeyJVSZXGZMIAANKJ-IRXDYDNUSA-N
XLogP2.13
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956699) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CN(C(=O)CO)C[C@@H]1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is JVSZXGZMIAANKJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H25F2N5O4/c1-12-20(24(34)30-17-8-31(7-16(17)26)19(33)9-32)22-23(29-12)21(27-11-28-22)15-6-14(25)4-5-18(15)35-10-13-2-3-13/h4-6,11,13,16-17,29,32H,2-3,7-10H2,1H3,(H,30,34)/t16-,17-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 485.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).