3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C26H27Cl2N7O4 — CID 139405264

IUPAC3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESC[C@H]1CCCN1c1cc(NC(O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C26H27Cl2N7O4/c1-13-4-3-5-35(13)20-8-19(18(28)9-30-20)32-21(36)11-34-10-16(22-25(34)31-12-33(2)26(22)39)14-6-15(24(29)38)23(37)17(27)7-14/h6-10,12-13,21,36-37H,3-5,11H2,1-2H3,(H2,29,38)(H,30,32)/t13-,21?/m0/s1
InChIKeyHWGZKXNPNUTUGV-JRTLGTJJSA-N
MW572.45 g/mol
LogP3.33
Rot. Bonds7

About 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 139405264) has the molecular formula C26H27Cl2N7O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID139405264
Molecular FormulaC26H27Cl2N7O4
Molecular Weight572.45 g/mol
Exact Mass571.15
IUPAC Name3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESC[C@H]1CCCN1c1cc(NC(O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C26H27Cl2N7O4/c1-13-4-3-5-35(13)20-8-19(18(28)9-30-20)32-21(36)11-34-10-16(22-25(34)31-12-33(2)26(22)39)14-6-15(24(29)38)23(37)17(27)7-14/h6-10,12-13,21,36-37H,3-5,11H2,1-2H3,(H2,29,38)(H,30,32)/t13-,21?/m0/s1
InChIKeyHWGZKXNPNUTUGV-JRTLGTJJSA-N
XLogP3.33
TPSA151.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.45
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 139405264) is 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is C[C@H]1CCCN1c1cc(NC(O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1.
What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is HWGZKXNPNUTUGV-JRTLGTJJSA-N. The full InChI is InChI=1S/C26H27Cl2N7O4/c1-13-4-3-5-35(13)20-8-19(18(28)9-30-20)32-21(36)11-34-10-16(22-25(34)31-12-33(2)26(22)39)14-6-15(24(29)38)23(37)17(27)7-14/h6-10,12-13,21,36-37H,3-5,11H2,1-2H3,(H2,29,38)(H,30,32)/t13-,21?/m0/s1.
What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 572.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-hydroxyethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 139405264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).