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

C25H25N5O4 — CID 11641141

IUPAC2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25N5O4/c1-15-21(32)22(33)25(34-15)30-13-18(16-8-4-2-5-9-16)20-23(27-14-28-24(20)30)26-12-19(31)29-17-10-6-3-7-11-17/h2-11,13-15,21-22,25,32-33H,12H2,1H3,(H,29,31)(H,26,27,28)/t15-,21-,22-,25-/m1/s1
InChIKeyMWPFFDLOHWLASG-OULDAANOSA-N
MW459.51 g/mol
LogP2.79
Rot. Bonds6

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

2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide (PubChem CID 11641141) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide
PubChem CID11641141
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25N5O4/c1-15-21(32)22(33)25(34-15)30-13-18(16-8-4-2-5-9-16)20-23(27-14-28-24(20)30)26-12-19(31)29-17-10-6-3-7-11-17/h2-11,13-15,21-22,25,32-33H,12H2,1H3,(H,29,31)(H,26,27,28)/t15-,21-,22-,25-/m1/s1
InChIKeyMWPFFDLOHWLASG-OULDAANOSA-N
XLogP2.79
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide (CID 11641141) is 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide?
The InChIKey is MWPFFDLOHWLASG-OULDAANOSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-15-21(32)22(33)25(34-15)30-13-18(16-8-4-2-5-9-16)20-23(27-14-28-24(20)30)26-12-19(31)29-17-10-6-3-7-11-17/h2-11,13-15,21-22,25,32-33H,12H2,1H3,(H,29,31)(H,26,27,28)/t15-,21-,22-,25-/m1/s1.
What are the key properties of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide?
2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide has a molecular weight of 459.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-phenylacetamide is sourced from PubChem (CID 11641141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).