tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C38H41ClN8O5 — CID 157432042

About tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 157432042) has the molecular formula C38H41ClN8O5 and a molecular weight of 725.25 g/mol. Its IUPAC name is tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 157432042
• Molecular Formula: C38H41ClN8O5
• Molecular Weight: 725.25 g/mol
• Exact Mass: 724.29
• IUPAC Name: tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: COCc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.COCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
• InChI: InChI=1S/C19H20ClN3O3.C19H21N5O2/c1-19(2,3)26-18(24)23-13(11-25-4)10-14-15(20)21-16(22-17(14)23)12-8-6-5-7-9-12;1-26-11-13-10-14-18(21-13)22-17(12-6-3-2-4-7-12)23-19(14)24-9-5-8-15(24)16(20)25/h5-10H,11H2,1-4H3;2-4,6-7,10,15H,5,8-9,11H2,1H3,(H2,20,25)(H,21,22,23)/t;15-/m.0/s1
• InChIKey: BQQQWBGHZMFUFK-OUSDXWPNSA-N
• XLogP: 6.91
• TPSA: 163.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.25
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 157432042) is tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is COCc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.COCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.

What is the InChIKey of tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is BQQQWBGHZMFUFK-OUSDXWPNSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C19H21N5O2/c1-19(2,3)26-18(24)23-13(11-25-4)10-14-15(20)21-16(22-17(14)23)12-8-6-5-7-9-12;1-26-11-13-10-14-18(21-13)22-17(12-6-3-2-4-7-12)23-19(14)24-9-5-8-15(24)16(20)25/h5-10H,11H2,1-4H3;2-4,6-7,10,15H,5,8-9,11H2,1H3,(H2,20,25)(H,21,22,23)/t;15-/m.0/s1.

What are the key properties of tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 725.25 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-6-(methoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2S)-1-[6-(methoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157432042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).