tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate

C24H27Cl2N9O4 — CID 139441468

About tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 139441468) has the molecular formula C24H27Cl2N9O4 and a molecular weight of 576.45 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate
• PubChem CID: 139441468
• Molecular Formula: C24H27Cl2N9O4
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.16
• IUPAC Name: tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(CNC(=O)OC(C)(C)C)cn3)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C24H27Cl2N9O4/c1-13(38-5)20-17(11-27-19-7-18(26)33-35(19)20)32-22(36)31-15-6-16(25)21(28-10-15)34-12-14(9-30-34)8-29-23(37)39-24(2,3)4/h6-7,9-13H,8H2,1-5H3,(H,29,37)(H2,31,32,36)/t13-/m0/s1
• InChIKey: OCURNJPKXQGMQE-ZDUSSCGKSA-N
• XLogP: 4.99
• TPSA: 149.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate (CID 139441468) is tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(CNC(=O)OC(C)(C)C)cn3)c(Cl)c2)cnc2cc(Cl)nn12.

What is the InChIKey of tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate?

The InChIKey is OCURNJPKXQGMQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27Cl2N9O4/c1-13(38-5)20-17(11-27-19-7-18(26)33-35(19)20)32-22(36)31-15-6-16(25)21(28-10-15)34-12-14(9-30-34)8-29-23(37)39-24(2,3)4/h6-7,9-13H,8H2,1-5H3,(H,29,37)(H2,31,32,36)/t13-/m0/s1.

What are the key properties of tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate?

tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 576.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 139441468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).