(10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C28H32N6O4 — CID 131891489

About (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131891489) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

• Compound Name: (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
• PubChem CID: 131891489
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
• SMILES: CCNc1ccnc(N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)n1
• InChI: InChI=1S/C28H32N6O4/c1-4-29-25-10-11-30-28(32-25)34-14-22-24(15-34)37-17-19-6-5-7-21(12-19)38-23-13-20(9-8-18(23)2)27(36)33(3)16-26(35)31-22/h5-13,22,24H,4,14-17H2,1-3H3,(H,31,35)(H,29,30,32)/t22-,24-/m0/s1
• InChIKey: KDLNRKUPHFRIJX-UPVQGACJSA-N
• XLogP: 2.98
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The IUPAC name of (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131891489) is (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

What is the SMILES notation for (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The canonical SMILES for (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is CCNc1ccnc(N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)n1.

What is the InChIKey of (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The InChIKey is KDLNRKUPHFRIJX-UPVQGACJSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-4-29-25-10-11-30-28(32-25)34-14-22-24(15-34)37-17-19-6-5-7-21(12-19)38-23-13-20(9-8-18(23)2)27(36)33(3)16-26(35)31-22/h5-13,22,24H,4,14-17H2,1-3H3,(H,31,35)(H,29,30,32)/t22-,24-/m0/s1.

What are the key properties of (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

(10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 516.60 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-12-[4-(ethylamino)pyrimidin-2-yl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131891489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).